N-(2-cyanoethyl)-4-[7-(2-hydroxyethyl)-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide

C23H24F3N5O4S — CID 59416196

About N-(2-cyanoethyl)-4-[7-(2-hydroxyethyl)-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide

N-(2-cyanoethyl)-4-[7-(2-hydroxyethyl)-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide (PubChem CID 59416196) has the molecular formula C23H24F3N5O4S and a molecular weight of 523.54 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-[7-(2-hydroxyethyl)-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-4-[7-(2-hydroxyethyl)-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide
• PubChem CID: 59416196
• Molecular Formula: C23H24F3N5O4S
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.15
• IUPAC Name: N-(2-cyanoethyl)-4-[7-(2-hydroxyethyl)-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide
• SMILES: N#CCCNC(=O)CCCSc1nc2c(ccn2CCO)c(=O)n1-c1ccc(OCC(F)(F)F)cc1
• InChI: InChI=1S/C23H24F3N5O4S/c24-23(25,26)15-35-17-6-4-16(5-7-17)31-21(34)18-8-11-30(12-13-32)20(18)29-22(31)36-14-1-3-19(33)28-10-2-9-27/h4-8,11,32H,1-3,10,12-15H2,(H,28,33)
• InChIKey: HCQSAHSNXHRIJG-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 122.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-[7-(2-hydroxyethyl)-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide?

The IUPAC name of N-(2-cyanoethyl)-4-[7-(2-hydroxyethyl)-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide (CID 59416196) is N-(2-cyanoethyl)-4-[7-(2-hydroxyethyl)-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide.

What is the SMILES notation for N-(2-cyanoethyl)-4-[7-(2-hydroxyethyl)-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide?

The canonical SMILES for N-(2-cyanoethyl)-4-[7-(2-hydroxyethyl)-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide is N#CCCNC(=O)CCCSc1nc2c(ccn2CCO)c(=O)n1-c1ccc(OCC(F)(F)F)cc1.

What is the InChIKey of N-(2-cyanoethyl)-4-[7-(2-hydroxyethyl)-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide?

The InChIKey is HCQSAHSNXHRIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O4S/c24-23(25,26)15-35-17-6-4-16(5-7-17)31-21(34)18-8-11-30(12-13-32)20(18)29-22(31)36-14-1-3-19(33)28-10-2-9-27/h4-8,11,32H,1-3,10,12-15H2,(H,28,33).

What are the key properties of N-(2-cyanoethyl)-4-[7-(2-hydroxyethyl)-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide?

N-(2-cyanoethyl)-4-[7-(2-hydroxyethyl)-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide has a molecular weight of 523.54 g/mol, XLogP of 3.02, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-4-[7-(2-hydroxyethyl)-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 59416196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).